Escaping free-energy minima
Escaping free-energy minima
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DOI：
10.1073/pnas.202427399
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发表时间：
2002-10-01
影响因子：
11.1
通讯作者：
Parrinello, M
中科院分区：
文献类型：
--
作者：
Laio, A;Parrinello, M
本文介绍了一种利用由几个集体坐标定义的空间中的粗粒度非马尔可夫动力学来探索复杂多体系统多维自由能面（FESs）性质的有效方法。这些动力学的一个特征是存在一个依赖于历史的势项，随着时间的推移，它填补了FES的最小值，从而可以有效地探索和准确地确定FES作为集体坐标的函数。我们证明了这种方法在NaCl分子在水中解离的情况下的有效性，以及在溶液中二丙氨酸构象变化的研究。
We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. A characteristic feature of these dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the FES, allowing the efficient exploration and accurate determination of the FES as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.